4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile

C61H36N4O — CID 155646509

About 4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile

4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile (PubChem CID 155646509) has the molecular formula C61H36N4O and a molecular weight of 840.99 g/mol. Its IUPAC name is 4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile
• PubChem CID: 155646509
• Molecular Formula: C61H36N4O
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.29
• IUPAC Name: 4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4cc(N(c5ccccc5)c5ccc(C#N)cc5)ccc4-3)c3ccc4c(oc5ccccc54)c3-c3cccc4cccc2c34)cc1
• InChI: InChI=1S/C61H36N4O/c1-63-41-24-28-45(29-25-41)65(43-16-6-3-7-17-43)47-31-33-49-48-32-30-46(64(42-14-4-2-5-15-42)44-26-22-39(38-62)23-27-44)36-55(48)61(56(49)37-47)53-20-11-13-40-12-10-19-52(58(40)53)59-54(61)35-34-51-50-18-8-9-21-57(50)66-60(51)59/h2-37H
• InChIKey: KGFCRXFEYCJCMA-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 47.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile?

The IUPAC name of 4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile (CID 155646509) is 4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile.

What is the SMILES notation for 4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile?

The canonical SMILES for 4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4cc(N(c5ccccc5)c5ccc(C#N)cc5)ccc4-3)c3ccc4c(oc5ccccc54)c3-c3cccc4cccc2c34)cc1.

What is the InChIKey of 4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile?

The InChIKey is KGFCRXFEYCJCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36N4O/c1-63-41-24-28-45(29-25-41)65(43-16-6-3-7-17-43)47-31-33-49-48-32-30-46(64(42-14-4-2-5-15-42)44-26-22-39(38-62)23-27-44)36-55(48)61(56(49)37-47)53-20-11-13-40-12-10-19-52(58(40)53)59-54(61)35-34-51-50-18-8-9-21-57(50)66-60(51)59/h2-37H.

What are the key properties of 4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile?

4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile has a molecular weight of 840.99 g/mol, XLogP of 16.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile is sourced from PubChem (CID 155646509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).